[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H27Br3N2O6 — CID 4103497

About [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4103497) has the molecular formula C34H27Br3N2O6 and a molecular weight of 799.31 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4103497
• Molecular Formula: C34H27Br3N2O6
• Molecular Weight: 799.31 g/mol
• Exact Mass: 795.94
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C34H27Br3N2O6/c1-17-11-20(35)12-23-26(34(43)45-16-30(40)19-5-9-22(44-2)10-6-19)15-29(38-31(17)23)18-3-7-21(8-4-18)39-32(41)24-13-27(36)28(37)14-25(24)33(39)42/h3-12,15,24-25,27-28H,13-14,16H2,1-2H3
• InChIKey: QHRLJUHHAWKEQA-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.31
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4103497) is [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is QHRLJUHHAWKEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Br3N2O6/c1-17-11-20(35)12-23-26(34(43)45-16-30(40)19-5-9-22(44-2)10-6-19)15-29(38-31(17)23)18-3-7-21(8-4-18)39-32(41)24-13-27(36)28(37)14-25(24)33(39)42/h3-12,15,24-25,27-28H,13-14,16H2,1-2H3.

What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 799.31 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4103497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).